N-[(3-bromocyclobutyl)methyl]-N-methyl-6-propan-2-yloxypyrimidin-4-amine

C13H20BrN3O — CID 80680481

IUPACN-[(3-bromocyclobutyl)methyl]-N-methyl-6-propan-2-yloxypyrimidin-4-amine
SMILESCC(C)Oc1cc(N(C)CC2CC(Br)C2)ncn1
InChIInChI=1S/C13H20BrN3O/c1-9(2)18-13-6-12(15-8-16-13)17(3)7-10-4-11(14)5-10/h6,8-11H,4-5,7H2,1-3H3
InChIKeyCYWOXBCOGKALDZ-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.87
Rot. Bonds5

About N-[(3-bromocyclobutyl)methyl]-N-methyl-6-propan-2-yloxypyrimidin-4-amine

N-[(3-bromocyclobutyl)methyl]-N-methyl-6-propan-2-yloxypyrimidin-4-amine (PubChem CID 80680481) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-N-methyl-6-propan-2-yloxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-N-methyl-6-propan-2-yloxypyrimidin-4-amine
PubChem CID80680481
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC NameN-[(3-bromocyclobutyl)methyl]-N-methyl-6-propan-2-yloxypyrimidin-4-amine
SMILESCC(C)Oc1cc(N(C)CC2CC(Br)C2)ncn1
InChIInChI=1S/C13H20BrN3O/c1-9(2)18-13-6-12(15-8-16-13)17(3)7-10-4-11(14)5-10/h6,8-11H,4-5,7H2,1-3H3
InChIKeyCYWOXBCOGKALDZ-UHFFFAOYSA-N
XLogP2.87
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclobutyl)methyl]-N-methyl-6-propan-2-yloxypyrimidin-4-amine?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-N-methyl-6-propan-2-yloxypyrimidin-4-amine (CID 80680481) is N-[(3-bromocyclobutyl)methyl]-N-methyl-6-propan-2-yloxypyrimidin-4-amine.
What is the SMILES notation for N-[(3-bromocyclobutyl)methyl]-N-methyl-6-propan-2-yloxypyrimidin-4-amine?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-N-methyl-6-propan-2-yloxypyrimidin-4-amine is CC(C)Oc1cc(N(C)CC2CC(Br)C2)ncn1.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-N-methyl-6-propan-2-yloxypyrimidin-4-amine?
The InChIKey is CYWOXBCOGKALDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-9(2)18-13-6-12(15-8-16-13)17(3)7-10-4-11(14)5-10/h6,8-11H,4-5,7H2,1-3H3.
What are the key properties of N-[(3-bromocyclobutyl)methyl]-N-methyl-6-propan-2-yloxypyrimidin-4-amine?
N-[(3-bromocyclobutyl)methyl]-N-methyl-6-propan-2-yloxypyrimidin-4-amine has a molecular weight of 314.23 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclobutyl)methyl]-N-methyl-6-propan-2-yloxypyrimidin-4-amine is sourced from PubChem (CID 80680481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).